Bharat Manna

3 Questions 4 Answers 0 Followers

Questions related from Bharat Manna

How to calculate Coordination number from Radial Distribution Function (RDF) Profile?

Dear All, I am trying to obtain coordination number from an RDF profile of solute-solvent interaction. The rdf data has two columns corresponding to r vs g(r). I have used a simple python code...

08 August 2018 7,852 6 View

High positive vdw interaction energy in MD simulation. What does it signify?

Hello all, I am performing an MD simulation in AMBER. After analyzing trajectory for few ns, I have found the vdw interaction energy between solute and one solvent species (aromatic positive...

12 December 2017 6,674 6 View

Can anybody help in MD simulation?

I am working on a SMD simulation. Can anybody suggest some good examples and forcefields?

09 September 2017 4,974 1 View